Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Electrolytes have been identified as some of the most influential components in the performance of electrochemical supercapacitors (ESs), which include: electrical double-layer capacitors, pseudocapacitors and hybrid supercapacitors. This paper reviews recent progress in the research and development of ES electrolytes. The electrolytes are classified into several categories, including: aqueous, organic, ionic liquids, solid-state or quasi-solid-state, as well as redox-active electrolytes. Effects of electrolyte properties on ES performance are discussed in detail. The principles and methods of designing and optimizing electrolytes for ES performance and application are highlighted through a comprehensive analysis of the literature. Interaction among the electrolytes, electro-active materials and inactive components (current collectors, binders, and separators) is discussed. The challenges in producing high-performing electrolytes are analyzed. Several possible research directions to overcome these challenges are proposed for future efforts, with the main aim of improving ESs' energy density without sacrificing existing advantages (e.g., a high power density and a long cycle-life) (507 references).

A review of electrolyte materials and compositions for electrochemical supercapacitors

https://www.crm.sns.it/media/course/3060/miehe+hofacker+welschinger10.pdf

A phase field model for rate-independent crack propagation: Robust algorithmic implementation based on operator splits

The computational modeling of failure mechanisms in solids due to fracture based on sharp crack discontinuities suffers in situations with complex crack topologies. This can be overcome by a diffusive crack modeling based on the introduction of a crack phase-field. In this paper, we outline a thermodynamically consistent framework for phase-field models of crack propagation in elastic solids, develop incremental variational principles and consider their numerical implementations by multi-field finite element methods. We start our investigation with an intuitive and descriptive derivation of a regularized crack surface functional that Γ-converges for vanishing length-scale parameter to a sharp crack topology functional. This functional provides the basis for the definition of suitable convex dissipation functions that govern the evolution of the crack phase-field. Here, we propose alternative rate-independent and viscous over-force models that ensure the local growth of the phase-field. Next, we define an energy storage function whose positive tensile part degrades with increasing phase-field. With these constitutive functionals at hand, we derive the coupled balances of quasi-static stress equilibrium and gradient-type phase-field evolution in the solid from the argument of virtual power. Here, we consider a canonical two-field setting for rate-independent response and a time-regularized three-field formulation with viscous over-force response. It is then shown that these balances follow as the Euler equations of incremental variational principles that govern the multi-field problems. These principles make the proposed formulation extremely compact and provide a perfect base for the finite element implementation, including features such as the symmetry of the monolithic tangent matrices. We demonstrate the performance of the proposed phase-field formulations of fracture by means of representative numerical examples. Copyright © 2010 John Wiley & Sons, Ltd.

Thermodynamically consistent phase‐field models of fracture: Variational principles and multi‐field FE implementations

A new approach for modelling discrete cracks in meshfree methods is described. In this method, the crack can be arbitrarily oriented, but its growth is represented discretely by activation of crack surfaces at individual particles, so no representation of the crack's topology is needed. The crack is modelled by a local enrichment of the test and trial functions with a sign function (a variant of the Heaviside step function), so that the discontinuities are along the direction of the crack. The discontinuity consists of cylindrical planes centred at the particles in three dimensions, lines centred at the particles in two dimensions. The model is applied to several 2D problems and compared to experimental data. Copyright © 2004 John Wiley & Sons, Ltd.

Cracking particles: A simplified meshfree method for arbitrary evolving cracks

Investigation on Red Mud and Fly Ash-Based Alkali-Activated Material: Quantification of Reactive Aluminosilicate and Derivation of Effective Si/Al Molar Ratio

Finite element analysis was undertaken to investigate the effect of freezing force of water unexpectedly penetrated into inserts used in railway sleeper on pullout capacity of anchor bolts for fixing base-plate onto concrete sleeper. Based on the in-situ investigation and measurement of geometry of railway sleeper and rail-fastener, the railway sleeper was modeled by 3D solid elements. Nonlinear and fracture properties for the finite element model were assumed according to CEB-FIP 1990 model code. And the pullout maximum load of anchor bolt obtained from the model developed was compared with experimental pullout maximum load presented by KRRI for verification of the model. Using this model, the effect of position of anchor bolt, amount of fastening force applied to the anchor bolt, and compressive strength of concrete on pull-out capacity of anchor bolts installed in railway sleeper was investigated. As a result, it is found that concrete railway sleepers could be damaged by the pressure due to freezing of water penetrated into inserts. And the pullout capacity of anchor bolt close to center of railway is slightly greater than that of the others.

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Finite Element Analysis of Concrete Railway Sleeper Damaged by Freezing Force of Water Penetrated into the Inserts

Dept. of Civil & Environmental and Architectural Engineering, Korea University, Seoul 136-713, KoreaABSTRACT A new life-cycle cost (LCC) evaluation scheme for marine reinforced concrete structures is proposed. In thismethod, unlike the conventional life-cycle cost evaluation performed during the design process, the life-cycle cost is updated suc-cessively whenever new information of the chloride penetration is available. This updating is performed based on the Bayesianapproach. For important structures, information required for this new method can be obtained without any difficulties because itis a common element of various types of monitoring systems. Using the new method, the life-cycle maintenance cost of structurescan be estimated with a good precision.Keywords : LCC, chloride penetration, bayesian approach, monitoring

/pdf/development-of-a-successive-lcc-model-for-marine-rc-4vbrjnsa6c.pdf

Development of a Successive LCC Model for Marine RC Structures Exposed to Chloride Attack on the Basis of Bayesian Approach

Development of an Evaluation Method for the Compressive-Bending Plastic Buckling Capacity of Pipeline Steel Tube Based on Strain-Based Design N Structural Engineering and Construction

Goangseup Zi

Papers

Investigation on Red Mud and Fly Ash-Based Alkali-Activated Material: Quantification of Reactive Aluminosilicate and Derivation of Effective Si/Al Molar Ratio

Finite Element Analysis of Concrete Railway Sleeper Damaged by Freezing Force of Water Penetrated into the Inserts

Development of a Successive LCC Model for Marine RC Structures Exposed to Chloride Attack on the Basis of Bayesian Approach

Development of an Evaluation Method for the Compressive-Bending Plastic Buckling Capacity of Pipeline Steel Tube Based on Strain-Based Design N Structural Engineering and Construction

The extended finite element method for static and dynamic problems